Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60218826

Structure

InChI Key NZIDEIRWYRJYAI-UHFFFAOYSA-N
Smiles OCC1(CCCCC1)c1ccccc1
InChI
InChI=1S/C13H18O/c14-11-13(9-5-2-6-10-13)12-7-3-1-4-8-12/h1,3-4,7-8,14H,2,5-6,9-11H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H18O1
Molecular Weight 190.14
AlogP 2.88
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 20.23
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 68692-77-3
NORMAN SUSDAT
PubChem 198517
ChemSpider 171826.0